Structure of PDB 1qzy Chain A Binding Site BS03

Receptor Information
>1qzy Chain A (length=355) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVQTDPPSVPICDLYPNGVFPKGQECEYPEEKKALDQASEEIWNDFREAA
EAHRQVRKYVMSWIKPGMTMIEICEKLEDCSRKLIKENGLNAGLAFPTGC
SLNNCAAHYTPNAGDTTVLQYDDICKIDFGTHISGRIIDCAFTVTFNPKY
DTLLKAVKDATNTGIKCAGIDVRLCDVGEAIQEVMESYEVEIDGKTYQVK
PIRNLNGHSIGQYRIHAGKTVPIIKGGEATRMEEGEVYAIETFGSTGKGV
VHDDMECSHYMKNFDVGHVPIRLPRTKHLLNVINENFGTLAFCRRWLDRL
GESKYLMALKNLCDLGIVDPYPPLCDIKGSYTAQFEHTILLRPTCKEVVS
RGDDY
Ligand information
Ligand IDTDE
InChIInChI=1S/C18H32N2O7/c1-18(2,3)8-7-12(22)13(23)14(24)15(27-4)17(26)20-11-6-5-10(21)9-19-16(11)25/h7-8,10-15,21-24H,5-6,9H2,1-4H3,(H,19,25)(H,20,26)/b8-7+/t10-,11+,12-,13+,14-,15-/m1/s1
InChIKeyFVBBTOIQETYGOA-SDNORSGYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C)\C=C\[C@H]([C@@H]([C@H]([C@H](C(=O)N[C@H]1CC[C@H](CNC1=O)O)OC)O)O)O
CACTVS 3.341CO[C@H]([C@H](O)[C@@H](O)[C@H](O)\C=C\C(C)(C)C)C(=O)N[C@H]1CC[C@@H](O)CNC1=O
ACDLabs 10.04O=C1NCC(O)CCC1NC(=O)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)C=CC(C(C(C(C(=O)NC1CCC(CNC1=O)O)OC)O)O)O
CACTVS 3.341CO[CH]([CH](O)[CH](O)[CH](O)C=CC(C)(C)C)C(=O)N[CH]1CC[CH](O)CNC1=O
FormulaC18 H32 N2 O7
Name(E)-(2R,3R,4S,5R)-3,4,5-TRIHYDROXY-2-METHOXY-8,8-DIMETHYL-NON-6-ENOIC ACID ((3S,6R)-6-HYDROXY-2-OXO-AZEPAN-3-YL)-AMIDE
ChEMBLCHEMBL1236230
DrugBankDB03396
ZINCZINC000005884811
PDB chain1qzy Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1qzy Proteomics-based target identification: bengamides as a new class of methionine aminopeptidase inhibitors.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		F219 H231 D251 D262 L328 N329 H331 H339 T343 E364 F366 H382 E459
Binding residue
(residue number reindexed from 1)		F96 H108 D128 D139 L205 N206 H208 H216 T220 E241 F243 H259 E336
Annotation score1
Binding affinityMOAD: ic50~800nM
Enzymatic activity
Catalytic site (original residue number in PDB) D251 D262 H331 H339 E364 E459
Catalytic site (residue number reindexed from 1) D128 D139 H208 H216 E241 E336
Enzyme Commision number 3.4.11.18: methionyl aminopeptidase.
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0004177 aminopeptidase activity
GO:0004239 initiator methionyl aminopeptidase activity
GO:0005515 protein binding
GO:0008235 metalloexopeptidase activity
GO:0046872 metal ion binding
GO:0070006 metalloaminopeptidase activity
Biological Process
GO:0006508 proteolysis
GO:0016485 protein processing
GO:0018206 peptidyl-methionine modification
GO:0031365 N-terminal protein amino acid modification
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1qzy, PDBe:1qzy, PDBj:1qzy
PDBsum1qzy
PubMed14534293
UniProtP50579|MAP2_HUMAN Methionine aminopeptidase 2 (Gene Name=METAP2)

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